LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Ti omega phase (hexagonal)

units           metal
boundary        p p p

atom_style      atomic
lattice         custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0
Lattice spacing in x,y,z = 2.727192 4.7236329 2.6781025
region          box block 0 1 0 1 0 1
create_box              1 box
Created orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025)
  2 by 2 by 1 MPI processor grid
create_atoms    1 box
Created 2 atoms
  using lattice units in orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025)
  create_atoms CPU = 0.000 seconds

pair_style      meam/sw/spline
pair_coeff      * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass            * 47.90

variable        cohesive_energy equal pe/atoms
run                     0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 1 2 1
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/sw/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/sw/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966)
Per MPI rank memory allocation (min/avg/max) = 3.773 | 3.773 | 3.773 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -8.8695224      0             -8.8695224      262.05359    
Loop time of 8.48775e-06 on 4 procs for 0 steps with 2 atoms

82.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 8.488e-06  |            |       |100.00

Nlocal:            0.5 ave           1 max           0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:          287.5 ave         288 max         287 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:           23.5 ave          47 max           0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs:           47 ave          94 max           0 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 188
Ave neighs/atom = 94
Neighbor list builds = 0
Dangerous builds = 0

print           "===================================================="
====================================================
print           "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.43476118506641 eV/atom
print           "Reference cohesive energy:  -4.435 eV/atom"
Reference cohesive energy:  -4.435 eV/atom
print           "===================================================="
====================================================


#dump           1 all custom 1 hexagonal.dump id type x y z fx fy fz
#run            0


Total wall time: 0:00:00
